K+/Na+ selectivity of the KcsA potassium channel from microscopic free energy perturbation calculations

Biochimica et Biophysica Acta - Protein Structure and Molecular Enzymology

Volumn 1548, Issue 2, 2001, Pages 194-202

  Luzhkov, Victor B ^a   Åqvist, Johan ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Free energy perturbation; Ion selectivity; Ion transport; KcsA; Molecular dynamics; Potassium channel

Indexed keywords

POTASSIUM CHANNEL; POTASSIUM ION; SODIUM ION;

ARTICLE; BACTERIAL MEMBRANE; BINDING SITE; CHANNEL GATING; ION TRANSPORT; MATHEMATICAL ANALYSIS; MEMBRANE CURRENT; MOLECULAR DYNAMICS; PRIORITY JOURNAL; STREPTOMYCES LIVIDANS;

BACTERIAL PROTEINS; BINDING SITES; CATIONS, MONOVALENT; COMPUTER SIMULATION; CRYSTALLOGRAPHY; MODELS, MOLECULAR; MUTATION; POTASSIUM; POTASSIUM CHANNELS; SODIUM; THERMODYNAMICS;

EID: 0035855251     PISSN: 01674838     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0167-4838(01)00213-8     Document Type: Article

References (32)

1. Cation selective glass electrodes and their mode of operation
2. Ion transport through pores: A rate-theory analysis
3. Potassium channels as multi-ion single-file pores
4. Conduction and selectivity in potassium channels
5. Ionic selectivity revisited: The role of kinetic and equilibrium processes in ion permeation through channels
6. + channel from skeletal muscle
7. Potassium blocks barium permeation through a calcium-activated potassium channel
8. Microscopic model for selective permeation in ion channels
9. + channel
10. Physical origin of selectivity in ionic channels of biological membranes
11. + in voltage-gated potassium channels. Evidence for cation binding sites of different affinity
12. The potassium permeability of a giant nerve fibre
13. Multi-ion nature of potassium channels in squid axons
14. + conduction and selectivity
15. + by gramicidin A
16. + channel
17. The potassium channel: Structure, selectivity and diffusion
18. Simulations of ion permeation through a potassium channel: Molecular dynamics of KcsA in a phospholipid bilayer
19. + channel in a bilayer membrane
20. Free energy calculations: Application to chemical and biological phenomena
21. Free energy perturbation calculations of binding and transition-state energies: Hydrolysis of phenyl esters by β-cyclodextrin
22. A computational study of ion binding and protonation states in the KcsA potassium channel
23. A surface constrained all-atom solvent model for effective simulations of polar solutions
24. Q: A molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems
25. Ion-water interaction potentials derived from free energy perturbation simulations
26. A local reaction field method for fast evaluation of long-range electrostatic interactions in molecular solutions
27. + channel
28. + channel
29. + channel
30. Exploring the open pore of the potassium channel from Streptomyces lividans